# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6200000196695328*${_u_distance} variable latticeconst_converted equal 3.6200000196695328*1 lattice fcc ${latticeconst_converted} lattice fcc 3.62000001966953 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9287732722 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9287732722/(1*1*${_u_distance}) variable V0_metal equal 47437.9287732722/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9287732722*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9287732722 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47437.929 47437.929 3179.1329 3179.1329 1000 -13865.677 -13865.677 -14003.385 -14003.385 266.40563 266.40563 48111.94 48111.94 -632.22006 -632.22006 Loop time of 145.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.532 hours/ns, 6.853 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.68 | 145.68 | 145.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.03 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.12 Other | | 0.01883 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13865.677 -13865.677 -14003.385 -14003.385 266.40563 266.40563 48111.94 48111.94 -632.22006 -632.22006 2000 -13877.354 -13877.354 -14017.143 -14017.143 270.43035 270.43035 48032.607 48032.607 313.42274 313.42274 Loop time of 145.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.511 hours/ns, 6.857 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.58 | 145.58 | 145.58 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 0.03 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.19876 | 0.19876 | 0.19876 | 0.0 | 0.14 Other | | 0.01891 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528676.0 ave 528676 max 528676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528676 Ave neighs/atom = 132.16900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13877.354 -13877.354 -14017.143 -14017.143 270.43035 270.43035 48032.607 48032.607 313.42274 313.42274 3000 -13872.345 -13872.345 -14015.554 -14015.554 277.04919 277.04919 48077.332 48077.332 -810.72027 -810.72027 Loop time of 146.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.724 hours/ns, 6.821 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.37 | 146.37 | 146.37 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038675 | 0.038675 | 0.038675 | 0.0 | 0.03 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.12 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530922.0 ave 530922 max 530922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530922 Ave neighs/atom = 132.73050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13872.345 -13872.345 -14015.554 -14015.554 277.04919 277.04919 48077.332 48077.332 -810.72027 -810.72027 4000 -13876.598 -13876.598 -14015.77 -14015.77 269.23595 269.23595 48032.636 48032.636 454.61868 454.61868 Loop time of 143.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 39.975 hours/ns, 6.949 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.69 | 143.69 | 143.69 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 0.03 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.11 Other | | 0.01881 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530224.0 ave 530224 max 530224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530224 Ave neighs/atom = 132.55600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13876.598 -13876.598 -14015.77 -14015.77 269.23595 269.23595 48032.636 48032.636 454.61868 454.61868 5000 -13870.636 -13870.636 -14015.84 -14015.84 280.90704 280.90704 48083.646 48083.646 -813.19474 -813.19474 Loop time of 146.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.589 ns/day, 40.747 hours/ns, 6.817 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.43 | 146.43 | 146.43 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059164 | 0.059164 | 0.059164 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18153 | 0.18153 | 0.18153 | 0.0 | 0.12 Other | | 0.019 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530654.0 ave 530654 max 530654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530654 Ave neighs/atom = 132.66350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.948889553564, Press = -70.7120240087533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13870.636 -13870.636 -14015.84 -14015.84 280.90704 280.90704 48083.646 48083.646 -813.19474 -813.19474 6000 -13877.756 -13877.756 -14020.399 -14020.399 275.9536 275.9536 48007.38 48007.38 872.03437 872.03437 Loop time of 146.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.632 hours/ns, 6.836 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.94 | 145.94 | 145.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0594 | 0.0594 | 0.0594 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.23615 | 0.23615 | 0.23615 | 0.0 | 0.16 Other | | 0.03911 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530514.0 ave 530514 max 530514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530514 Ave neighs/atom = 132.62850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247144359358, Press = 25.8997251973531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13877.756 -13877.756 -14020.399 -14020.399 275.9536 275.9536 48007.38 48007.38 872.03437 872.03437 7000 -13870.92 -13870.92 -14011.651 -14011.651 272.25412 272.25412 48029.97 48029.97 950.98448 950.98448 Loop time of 148.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.360 hours/ns, 6.716 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.62 | 148.62 | 148.62 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061258 | 0.061258 | 0.061258 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1723 | 0.1723 | 0.1723 | 0.0 | 0.12 Other | | 0.03896 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531522.0 ave 531522 max 531522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531522 Ave neighs/atom = 132.88050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.204156394565, Press = -34.7228564033802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13870.92 -13870.92 -14011.651 -14011.651 272.25412 272.25412 48029.97 48029.97 950.98448 950.98448 8000 -13874.46 -13874.46 -14015.615 -14015.615 273.07346 273.07346 48096.964 48096.964 -1323.1653 -1323.1653 Loop time of 145.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.410 hours/ns, 6.874 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.19 | 145.19 | 145.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.22787 | 0.22787 | 0.22787 | 0.0 | 0.16 Other | | 0.01923 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530542.0 ave 530542 max 530542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530542 Ave neighs/atom = 132.63550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.206504632258, Press = 0.525944467707333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13874.46 -13874.46 -14015.615 -14015.615 273.07346 273.07346 48096.964 48096.964 -1323.1653 -1323.1653 9000 -13876.89 -13876.89 -14018.103 -14018.103 273.18491 273.18491 48029.135 48029.135 313.17977 313.17977 Loop time of 144.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.599 ns/day, 40.067 hours/ns, 6.933 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144 | 144 | 144 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039132 | 0.039132 | 0.039132 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18586 | 0.18586 | 0.18586 | 0.0 | 0.13 Other | | 0.01886 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530198.0 ave 530198 max 530198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530198 Ave neighs/atom = 132.54950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.254167016009, Press = 5.54482585079947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13876.89 -13876.89 -14018.103 -14018.103 273.18491 273.18491 48029.135 48029.135 313.17977 313.17977 10000 -13871.25 -13871.25 -14011.635 -14011.635 271.58577 271.58577 48050.692 48050.692 290.96584 290.96584 Loop time of 148.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.117 hours/ns, 6.756 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.74 | 147.74 | 147.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048214 | 0.048214 | 0.048214 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.20958 | 0.20958 | 0.20958 | 0.0 | 0.14 Other | | 0.01922 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530842.0 ave 530842 max 530842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530842 Ave neighs/atom = 132.71050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.319015631992, Press = -4.01139265928523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13871.25 -13871.25 -14011.635 -14011.635 271.58577 271.58577 48050.692 48050.692 290.96584 290.96584 11000 -13876.392 -13876.392 -14017.15 -14017.15 272.30585 272.30585 48073.432 48073.432 -786.214 -786.214 Loop time of 152.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.237 hours/ns, 6.577 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.78 | 151.78 | 151.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059341 | 0.059341 | 0.059341 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 0.13 Other | | 0.01885 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530244.0 ave 530244 max 530244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530244 Ave neighs/atom = 132.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.43623215425, Press = 0.67973087216628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13876.392 -13876.392 -14017.15 -14017.15 272.30585 272.30585 48073.432 48073.432 -786.214 -786.214 12000 -13876.878 -13876.878 -14018.614 -14018.614 274.19666 274.19666 48013.093 48013.093 809.29582 809.29582 Loop time of 145.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.541 hours/ns, 6.852 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.66 | 145.66 | 145.66 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.21206 | 0.21206 | 0.21206 | 0.0 | 0.15 Other | | 0.03913 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530618.0 ave 530618 max 530618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530618 Ave neighs/atom = 132.65450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.454120454907, Press = 4.38595624175484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13876.878 -13876.878 -14018.614 -14018.614 274.19666 274.19666 48013.093 48013.093 809.29582 809.29582 13000 -13873.982 -13873.982 -14014.967 -14014.967 272.74492 272.74492 48015.069 48015.069 1072.9983 1072.9983 Loop time of 147.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.924 hours/ns, 6.788 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.08 | 147.08 | 147.08 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041596 | 0.041596 | 0.041596 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.11 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531196.0 ave 531196 max 531196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531196 Ave neighs/atom = 132.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448980730278, Press = -8.58526173032279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13873.982 -13873.982 -14014.967 -14014.967 272.74492 272.74492 48015.069 48015.069 1072.9983 1072.9983 14000 -13873.453 -13873.453 -14015.463 -14015.463 274.72683 274.72683 48122.481 48122.481 -1960.3659 -1960.3659 Loop time of 145.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.511 hours/ns, 6.857 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.57 | 145.57 | 145.57 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039544 | 0.039544 | 0.039544 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20645 | 0.20645 | 0.20645 | 0.0 | 0.14 Other | | 0.01879 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530958.0 ave 530958 max 530958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530958 Ave neighs/atom = 132.73950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.470915060766, Press = -0.0118028190384179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13873.453 -13873.453 -14015.463 -14015.463 274.72683 274.72683 48122.481 48122.481 -1960.3659 -1960.3659 15000 -13870.829 -13870.829 -14013.861 -14013.861 276.7062 276.7062 48055.085 48055.085 126.09942 126.09942 Loop time of 148.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.230 hours/ns, 6.737 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.16 | 148.16 | 148.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039828 | 0.039828 | 0.039828 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 0.14 Other | | 0.02917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530300.0 ave 530300 max 530300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530300 Ave neighs/atom = 132.57500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.688688426391, Press = 3.65747412784152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13870.829 -13870.829 -14013.861 -14013.861 276.7062 276.7062 48055.085 48055.085 126.09942 126.09942 16000 -13872.242 -13872.242 -14015.328 -14015.328 276.81016 276.81016 48012.41 48012.41 1135.9653 1135.9653 Loop time of 144.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.142 hours/ns, 6.920 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.25 | 144.25 | 144.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038806 | 0.038806 | 0.038806 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18514 | 0.18514 | 0.18514 | 0.0 | 0.13 Other | | 0.03907 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530320.0 ave 530320 max 530320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530320 Ave neighs/atom = 132.58000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.623823441664, Press = -1.32703062151524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13872.242 -13872.242 -14015.328 -14015.328 276.81016 276.81016 48012.41 48012.41 1135.9653 1135.9653 17000 -13876.59 -13876.59 -14014.681 -14014.681 267.14702 267.14702 48087.484 48087.484 -1014.1441 -1014.1441 Loop time of 136.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.809 hours/ns, 7.347 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.81 | 135.81 | 135.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056338 | 0.056338 | 0.056338 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22679 | 0.22679 | 0.22679 | 0.0 | 0.17 Other | | 0.01903 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530928.0 ave 530928 max 530928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530928 Ave neighs/atom = 132.73200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.600541804645, Press = -2.05451736766373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13876.59 -13876.59 -14014.681 -14014.681 267.14702 267.14702 48087.484 48087.484 -1014.1441 -1014.1441 18000 -13874.426 -13874.426 -14017.566 -14017.566 276.91414 276.91414 48052.903 48052.903 -224.35101 -224.35101 Loop time of 133.456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.071 hours/ns, 7.493 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.18 | 133.18 | 133.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03923 | 0.03923 | 0.03923 | 0.0 | 0.03 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.215 | 0.215 | 0.215 | 0.0 | 0.16 Other | | 0.01903 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529856.0 ave 529856 max 529856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529856 Ave neighs/atom = 132.46400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.464397055511, Press = 3.07503485061682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13874.426 -13874.426 -14017.566 -14017.566 276.91414 276.91414 48052.903 48052.903 -224.35101 -224.35101 19000 -13878.526 -13878.526 -14016.706 -14016.706 267.31731 267.31731 47936.414 47936.414 3077.0362 3077.0362 Loop time of 133.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.152 hours/ns, 7.477 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.48 | 133.48 | 133.48 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1857 | 0.1857 | 0.1857 | 0.0 | 0.14 Other | | 0.01875 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530758.0 ave 530758 max 530758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530758 Ave neighs/atom = 132.68950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397784275967, Press = -1.38672673426898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13878.526 -13878.526 -14016.706 -14016.706 267.31731 267.31731 47936.414 47936.414 3077.0362 3077.0362 20000 -13871.811 -13871.811 -14013.975 -14013.975 275.02641 275.02641 48109.095 48109.095 -1507.5702 -1507.5702 Loop time of 132.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.716 hours/ns, 7.566 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.89 | 131.89 | 131.89 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.23458 | 0.23458 | 0.23458 | 0.0 | 0.18 Other | | 0.01874 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531322.0 ave 531322 max 531322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531322 Ave neighs/atom = 132.83050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.262183675236, Press = -2.23121010196728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13871.811 -13871.811 -14013.975 -14013.975 275.02641 275.02641 48109.095 48109.095 -1507.5702 -1507.5702 21000 -13871.146 -13871.146 -14013.422 -14013.422 275.24321 275.24321 48067.67 48067.67 -181.55189 -181.55189 Loop time of 126.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.242 hours/ns, 7.882 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.61 | 126.61 | 126.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.05 Output | 6.31e-05 | 6.31e-05 | 6.31e-05 | 0.0 | 0.00 Modify | 0.18621 | 0.18621 | 0.18621 | 0.0 | 0.15 Other | | 0.01889 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529924.0 ave 529924 max 529924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529924 Ave neighs/atom = 132.48100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.257727531752, Press = 1.9909847454183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13871.146 -13871.146 -14013.422 -14013.422 275.24321 275.24321 48067.67 48067.67 -181.55189 -181.55189 22000 -13872.3 -13872.3 -14012.098 -14012.098 270.44789 270.44789 48010.532 48010.532 1495.6993 1495.6993 Loop time of 135.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.665 hours/ns, 7.375 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.33 | 135.33 | 135.33 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05927 | 0.05927 | 0.05927 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1859 | 0.1859 | 0.1859 | 0.0 | 0.14 Other | | 0.01918 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530430.0 ave 530430 max 530430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530430 Ave neighs/atom = 132.60750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.209530729495, Press = -0.206960723694872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13872.3 -13872.3 -14012.098 -14012.098 270.44789 270.44789 48010.532 48010.532 1495.6993 1495.6993 23000 -13879.694 -13879.694 -14018.75 -14018.75 269.01293 269.01293 48061.321 48061.321 -639.44379 -639.44379 Loop time of 137.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.136 hours/ns, 7.284 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.05 | 137.05 | 137.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03906 | 0.03906 | 0.03906 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18491 | 0.18491 | 0.18491 | 0.0 | 0.13 Other | | 0.01866 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530570.0 ave 530570 max 530570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530570 Ave neighs/atom = 132.64250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.13519164666, Press = -0.953729224770976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13879.694 -13879.694 -14018.75 -14018.75 269.01293 269.01293 48061.321 48061.321 -639.44379 -639.44379 24000 -13872.871 -13872.871 -14013.081 -14013.081 271.24522 271.24522 48081.115 48081.115 -604.65746 -604.65746 Loop time of 132.865 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.907 hours/ns, 7.526 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.63 | 132.63 | 132.63 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.17589 | 0.17589 | 0.17589 | 0.0 | 0.13 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530938.0 ave 530938 max 530938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530938 Ave neighs/atom = 132.73450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095056417784, Press = 1.15481338894996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13872.871 -13872.871 -14013.081 -14013.081 271.24522 271.24522 48081.115 48081.115 -604.65746 -604.65746 25000 -13876.884 -13876.884 -14015.422 -14015.422 268.01061 268.01061 47969.791 47969.791 2236.6731 2236.6731 Loop time of 135.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.750 hours/ns, 7.358 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.65 | 135.65 | 135.65 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039439 | 0.039439 | 0.039439 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18586 | 0.18586 | 0.18586 | 0.0 | 0.14 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530386.0 ave 530386 max 530386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530386 Ave neighs/atom = 132.59650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017448195035, Press = 1.49116922576613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.884 -13876.884 -14015.422 -14015.422 268.01061 268.01061 47969.791 47969.791 2236.6731 2236.6731 26000 -13876.423 -13876.423 -14016.05 -14016.05 270.11664 270.11664 48054.246 48054.246 -133.98802 -133.98802 Loop time of 128.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.728 hours/ns, 7.775 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.36 | 128.36 | 128.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059509 | 0.059509 | 0.059509 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1857 | 0.1857 | 0.1857 | 0.0 | 0.14 Other | | 0.0188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531114.0 ave 531114 max 531114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531114 Ave neighs/atom = 132.77850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036879375314, Press = -3.23688759360893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13876.423 -13876.423 -14016.05 -14016.05 270.11664 270.11664 48054.246 48054.246 -133.98802 -133.98802 27000 -13874.217 -13874.217 -14016.024 -14016.024 274.33349 274.33349 48094.969 48094.969 -1270.4994 -1270.4994 Loop time of 132.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.703 hours/ns, 7.568 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.87 | 131.87 | 131.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060596 | 0.060596 | 0.060596 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 0.13 Other | | 0.02274 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530748.0 ave 530748 max 530748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530748 Ave neighs/atom = 132.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017438459621, Press = 0.93904471863683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13874.217 -13874.217 -14016.024 -14016.024 274.33349 274.33349 48094.969 48094.969 -1270.4994 -1270.4994 28000 -13872.697 -13872.697 -14013.572 -14013.572 272.53304 272.53304 48051.392 48051.392 202.83072 202.83072 Loop time of 123.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.298 hours/ns, 8.099 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.23 | 123.23 | 123.23 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058154 | 0.058154 | 0.058154 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.13 Other | | 0.01849 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530232.0 ave 530232 max 530232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530232 Ave neighs/atom = 132.55800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.02804242729, Press = 0.969266389866613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13872.697 -13872.697 -14013.572 -14013.572 272.53304 272.53304 48051.392 48051.392 202.83072 202.83072 29000 -13874.691 -13874.691 -14015.58 -14015.58 272.55924 272.55924 48023.429 48023.429 813.24786 813.24786 Loop time of 121.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.728 hours/ns, 8.236 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.2 | 121.2 | 121.2 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.14 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530364.0 ave 530364 max 530364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530364 Ave neighs/atom = 132.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.07687656687, Press = -0.260000676881725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13874.691 -13874.691 -14015.58 -14015.58 272.55924 272.55924 48023.429 48023.429 813.24786 813.24786 30000 -13873.65 -13873.65 -14014.539 -14014.539 272.55945 272.55945 48070.763 48070.763 -422.70523 -422.70523 Loop time of 121.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.712 hours/ns, 8.240 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.1 | 121.1 | 121.1 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.15 Other | | 0.04016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530654.0 ave 530654 max 530654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530654 Ave neighs/atom = 132.66350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.076347792522, Press = -0.452269919037376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13873.65 -13873.65 -14014.539 -14014.539 272.55945 272.55945 48070.763 48070.763 -422.70523 -422.70523 31000 -13876.039 -13876.039 -14015.791 -14015.791 270.36077 270.36077 48083.597 48083.597 -949.77777 -949.77777 Loop time of 120.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.462 hours/ns, 8.301 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.24 | 120.24 | 120.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040789 | 0.040789 | 0.040789 | 0.0 | 0.03 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.16505 | 0.16505 | 0.16505 | 0.0 | 0.14 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530280.0 ave 530280 max 530280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530280 Ave neighs/atom = 132.57000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038334525598, Press = 1.01875173107779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13876.039 -13876.039 -14015.791 -14015.791 270.36077 270.36077 48083.597 48083.597 -949.77777 -949.77777 32000 -13872.324 -13872.324 -14014.048 -14014.048 274.17578 274.17578 48000.763 48000.763 1599.6727 1599.6727 Loop time of 116.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.386 hours/ns, 8.577 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.37 | 116.37 | 116.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.14 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530486.0 ave 530486 max 530486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530486 Ave neighs/atom = 132.62150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.058888650326, Press = 0.764649550663676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13872.324 -13872.324 -14014.048 -14014.048 274.17578 274.17578 48000.763 48000.763 1599.6727 1599.6727 33000 -13878.028 -13878.028 -14018.091 -14018.091 270.96242 270.96242 48057.043 48057.043 -434.61668 -434.61668 Loop time of 114.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.756 hours/ns, 8.747 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.1 | 114.1 | 114.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.14 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530524.0 ave 530524 max 530524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530524 Ave neighs/atom = 132.63100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000969004338, Press = -1.68087476239673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13878.028 -13878.028 -14018.091 -14018.091 270.96242 270.96242 48057.043 48057.043 -434.61668 -434.61668 34000 -13873.771 -13873.771 -14014.031 -14014.031 271.34375 271.34375 48101.924 48101.924 -1264.383 -1264.383 Loop time of 114.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.779 hours/ns, 8.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.18 | 114.18 | 114.18 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.14 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530724.0 ave 530724 max 530724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530724 Ave neighs/atom = 132.68100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985751981992, Press = 0.651759521049582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13873.771 -13873.771 -14014.031 -14014.031 271.34375 271.34375 48101.924 48101.924 -1264.383 -1264.383 35000 -13876.93 -13876.93 -14016.968 -14016.968 270.91264 270.91264 48009.342 48009.342 981.30093 981.30093 Loop time of 114.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.746 hours/ns, 8.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.06 | 114.06 | 114.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038563 | 0.038563 | 0.038563 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.15 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530088.0 ave 530088 max 530088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530088 Ave neighs/atom = 132.52200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932591049927, Press = 0.951783566999566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13876.93 -13876.93 -14016.968 -14016.968 270.91264 270.91264 48009.342 48009.342 981.30093 981.30093 36000 -13875.509 -13875.509 -14014.034 -14014.034 267.98481 267.98481 48038.018 48038.018 525.20692 525.20692 Loop time of 114.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.815 hours/ns, 8.731 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.31 | 114.31 | 114.31 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16844 | 0.16844 | 0.16844 | 0.0 | 0.15 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530706.0 ave 530706 max 530706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530706 Ave neighs/atom = 132.67650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91215120306, Press = -0.655263502902061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13875.509 -13875.509 -14014.034 -14014.034 267.98481 267.98481 48038.018 48038.018 525.20692 525.20692 37000 -13872.367 -13872.367 -14012.471 -14012.471 271.04073 271.04073 48070.541 48070.541 -223.93919 -223.93919 Loop time of 112.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.15 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530474.0 ave 530474 max 530474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530474 Ave neighs/atom = 132.61850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.913864369922, Press = 0.219222071547823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13872.367 -13872.367 -14012.471 -14012.471 271.04073 271.04073 48070.541 48070.541 -223.93919 -223.93919 38000 -13876.697 -13876.697 -14018.531 -14018.531 274.38616 274.38616 48029.678 48029.678 413.18441 413.18441 Loop time of 109.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.395 hours/ns, 9.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.21 | 109.21 | 109.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.1602 | 0.1602 | 0.1602 | 0.0 | 0.15 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530476.0 ave 530476 max 530476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530476 Ave neighs/atom = 132.61900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.876440207042, Press = 0.70376044393703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13876.697 -13876.697 -14018.531 -14018.531 274.38616 274.38616 48029.678 48029.678 413.18441 413.18441 39000 -13871.648 -13871.648 -14013.539 -14013.539 274.49684 274.49684 48043.82 48043.82 461.18514 461.18514 Loop time of 109.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.376 hours/ns, 9.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.14 | 109.14 | 109.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036853 | 0.036853 | 0.036853 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.15 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531180.0 ave 531180 max 531180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531180 Ave neighs/atom = 132.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.875733994669, Press = -0.242800401184905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13871.648 -13871.648 -14013.539 -14013.539 274.49684 274.49684 48043.82 48043.82 461.18514 461.18514 40000 -13877.395 -13877.395 -14012.085 -14012.085 260.56626 260.56626 48059.308 48059.308 5.2784065 5.2784065 Loop time of 107.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.934 hours/ns, 9.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.55 | 107.55 | 107.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15971 | 0.15971 | 0.15971 | 0.0 | 0.15 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530448.0 ave 530448 max 530448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530448 Ave neighs/atom = 132.61200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885637633717, Press = -0.0490256951630176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13877.395 -13877.395 -14012.085 -14012.085 260.56626 260.56626 48059.308 48059.308 5.2784065 5.2784065 41000 -13876.124 -13876.124 -14017.026 -14017.026 272.58354 272.58354 48042.756 48042.756 104.49554 104.49554 Loop time of 107.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.814 hours/ns, 9.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.12 | 107.12 | 107.12 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.15 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530100.0 ave 530100 max 530100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530100 Ave neighs/atom = 132.52500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.950540900059, Press = 0.726949749142522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13876.124 -13876.124 -14017.026 -14017.026 272.58354 272.58354 48042.756 48042.756 104.49554 104.49554 42000 -13868.885 -13868.885 -14013.473 -14013.473 279.71533 279.71533 48033.749 48033.749 835.97322 835.97322 Loop time of 107.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.734 hours/ns, 9.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.83 | 106.83 | 106.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035939 | 0.035939 | 0.035939 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.15 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530702.0 ave 530702 max 530702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530702 Ave neighs/atom = 132.67550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.99589871979, Press = -0.607476768254686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13868.885 -13868.885 -14013.473 -14013.473 279.71533 279.71533 48033.749 48033.749 835.97322 835.97322 43000 -13876.518 -13876.518 -14015.872 -14015.872 269.58837 269.58837 48102.577 48102.577 -1477.9801 -1477.9801 Loop time of 107.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.910 hours/ns, 9.287 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.47 | 107.47 | 107.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.15 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530614.0 ave 530614 max 530614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530614 Ave neighs/atom = 132.65350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.007642503066, Press = -0.637796878424819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13876.518 -13876.518 -14015.872 -14015.872 269.58837 269.58837 48102.577 48102.577 -1477.9801 -1477.9801 44000 -13874.31 -13874.31 -14013.736 -14013.736 269.7297 269.7297 48054.283 48054.283 76.042717 76.042717 Loop time of 108.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.106 hours/ns, 9.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.17 | 108.17 | 108.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.03 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.15 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530258.0 ave 530258 max 530258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530258 Ave neighs/atom = 132.56450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.014841416517, Press = 1.31779173418549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13874.31 -13874.31 -14013.736 -14013.736 269.7297 269.7297 48054.283 48054.283 76.042717 76.042717 45000 -13872.559 -13872.559 -14015.247 -14015.247 276.03954 276.03954 47996.717 47996.717 1626.8696 1626.8696 Loop time of 106.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.29 | 106.29 | 106.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035602 | 0.035602 | 0.035602 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.15 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530086.0 ave 530086 max 530086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530086 Ave neighs/atom = 132.52150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.018599947143, Press = -0.341378949330527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13872.559 -13872.559 -14015.247 -14015.247 276.03954 276.03954 47996.717 47996.717 1626.8696 1626.8696 46000 -13874.962 -13874.962 -14014.464 -14014.464 269.87559 269.87559 48067.597 48067.597 -435.67279 -435.67279 Loop time of 106.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.679 hours/ns, 9.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.63 | 106.63 | 106.63 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.157 | 0.157 | 0.157 | 0.0 | 0.15 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530938.0 ave 530938 max 530938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530938 Ave neighs/atom = 132.73450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.069439815038, Press = -0.484832304172894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13874.962 -13874.962 -14014.464 -14014.464 269.87559 269.87559 48067.597 48067.597 -435.67279 -435.67279 47000 -13872.347 -13872.347 -14015.142 -14015.142 276.24567 276.24567 48069.551 48069.551 -355.19378 -355.19378 Loop time of 105.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.381 hours/ns, 9.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.56 | 105.56 | 105.56 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036137 | 0.036137 | 0.036137 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.15 Other | | 0.01785 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530334.0 ave 530334 max 530334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530334 Ave neighs/atom = 132.58350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095507791117, Press = 0.373989514974323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13872.347 -13872.347 -14015.142 -14015.142 276.24567 276.24567 48069.551 48069.551 -355.19378 -355.19378 48000 -13876.573 -13876.573 -14016.295 -14016.295 270.3031 270.3031 48008.562 48008.562 1063.5772 1063.5772 Loop time of 106.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.686 hours/ns, 9.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.66 | 106.66 | 106.66 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036043 | 0.036043 | 0.036043 | 0.0 | 0.03 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.15 Other | | 0.01765 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530450.0 ave 530450 max 530450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530450 Ave neighs/atom = 132.61250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48051.9520409338 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0